(3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide

C27H34FN3O2 — CID 98786828

IUPAC(3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H34FN3O2/c28-24-13-11-21(12-14-24)17-26(32)31-16-6-9-23(20-31)27(33)29-18-25-10-4-5-15-30(25)19-22-7-2-1-3-8-22/h1-3,7-8,11-14,23,25H,4-6,9-10,15-20H2,(H,29,33)/t23-,25-/m0/s1
InChIKeyOOUGEVGPMSIISH-ZCYQVOJMSA-N
MW451.59 g/mol
LogP3.78
Rot. Bonds7

About (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide

(3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide (PubChem CID 98786828) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
PubChem CID98786828
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name(3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H34FN3O2/c28-24-13-11-21(12-14-24)17-26(32)31-16-6-9-23(20-31)27(33)29-18-25-10-4-5-15-30(25)19-22-7-2-1-3-8-22/h1-3,7-8,11-14,23,25H,4-6,9-10,15-20H2,(H,29,33)/t23-,25-/m0/s1
InChIKeyOOUGEVGPMSIISH-ZCYQVOJMSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-benzylpyrrolidin-2-yl)methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 136516685
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679
N-[(1-benzylpiperidin-2-yl)methyl]piperidine-3-carboxamide
CID 119861716
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
N-[(1-benzylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide;dihydrochloride
CID 119888642
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-[[3-(phenylmethoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 95345541
N-[(2-hydroxycyclopentyl)methyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 111464083
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
1-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55739487
N-[(3-carbamoylphenyl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 55760283
1-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55739986

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide (CID 98786828) is (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide is O=C(NC[C@@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
The InChIKey is OOUGEVGPMSIISH-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H34FN3O2/c28-24-13-11-21(12-14-24)17-26(32)31-16-6-9-23(20-31)27(33)29-18-25-10-4-5-15-30(25)19-22-7-2-1-3-8-22/h1-3,7-8,11-14,23,25H,4-6,9-10,15-20H2,(H,29,33)/t23-,25-/m0/s1.
What are the key properties of (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
(3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 98786828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).